16 Questions 27 Answers 0 Followers
Questions related from Eric Welch
Given the a, b and c vectors of a general crystal structure (not necessarily cubic, can be say, monoclinic), is there a general rotation matrix formula for taking the (001) surface of the bulk to...
05 October 2021 4,919 9 View
During a non-scf band structure calculation in VASP (ICHARG = 11), I have numerous jobs that have failed to complete writing the WAVECAR file (they started fine from the pre-converged CHGCAR, but...
06 September 2021 2,388 2 View
I am using the pymatgen Vasprun and BSPlotter classes to plot data from my vasprun.xml file after an HSE06 band structure calculation in VASP (using 0 weight kpoint method). I copied a non-hybrid...
25 August 2021 1,443 0 View
So, I am familiar with all the normal tools (google scholar, RSS feed, etc) but I was curious if anyone had a clever way to get daily updates from journals containing keyword that were recently...
19 August 2021 1,469 1 View
To preface this, I have looked on stack overflow but this topic hasn't been addressed as far as I could find. I am trying to use the Pymatgen vasp modules to plot the element_spd projected dos...
05 August 2021 9,724 3 View
My cluster has > 3500 cores, uses linux and infiniband connectivity. What is the most systematic way to determine the best values for NPAR, NCORE, NSIM and KPAR?? I am using the most recent...
31 May 2021 1,473 1 View
Is it possible to include the spin interaction of the nucleus with the strong nuclear force (nuclear spin orbit coupling)?? Are there pseudo potential which include these or are there INCAR tags...
23 March 2021 8,302 1 View
I am trying to look at the affect of a surface on the DOS of a supercell (in VASP), and found the nice scripts from the group at UT called VTST tools. The split_dos.py script does exactly what I...
16 November 2020 2,335 5 View
I have been using VASP for years now and wanted to try out QE on my home IMac since it's open source. Does anyone have any advice?? I recently wiped and reinstalled the OS on the mac so it is...
30 September 2020 5,393 2 View
I am attempting to study the charge density difference and local potential difference of the interface between wurtzite GaN and cubic diamond using DFT in VASP. I have optimized the bulk...
09 September 2020 2,514 1 View
I am trying to test the coincidence lattice method for the interface between wurtzite (0001) GaN and cubic diamond (111). How do I rotate the two lattices with respect to one another using...
20 August 2020 5,278 1 View
I am using numpy in python along with the linalg package to solve for the eigenvalues and eigenvectors of a 2x2 matrix. I also did this by hand, and coded the brute-force algebra step by step to...
24 March 2020 9,550 2 View
As the title states, using the following equation to calculate the coupling constant using DFT and experimental values a =...
24 September 2019 8,180 0 View
I am familiar with VESTA and it's functionality to rotate a cell from a POSCAR (from VASP). I am trying to rotate a cubic unit cell (CH3NH3PbI3) to face the 111 direction but when i use the...
05 April 2019 4,909 3 View
I am currently exploring a 2x2x2 supercell of CH3NH3PbI3 to look at polaron behavior. However, the vasprun.xml file is too large for p4vasp to plot the band structure and DOS plots (500GB+). Are...
10 March 2019 598 6 View
How does one parse the chg file to plot the planar average charge density for a surface slab using VASP?? I am trying to calculate the planar averaged charge density difference.
19 December 2018 4,104 5 View
